#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179485 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4338241
loop_
_publ_author_name
'Chitnis, Saurabh S.'
'Burford, Neil'
'McDonald, Robert'
'Ferguson, Michael J.'
_publ_section_title
;
 Prototypical Phosphine Complexes of Antimony(III).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5359
_journal_page_last               5372
_journal_paper_doi               10.1021/ic500723y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H15 Cl3 P Sb'
_chemical_formula_sum            'C18 H15 Cl3 P Sb'
_chemical_formula_weight         490.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.9183(8)
_cell_angle_beta                 115.7836(7)
_cell_angle_gamma                113.9875(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5374(8)
_cell_length_b                   10.5630(8)
_cell_length_c                   10.6579(8)
_cell_measurement_reflns_used    4803
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.20
_cell_volume                     937.79(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7721
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.4997
_exptl_absorpt_correction_T_min  0.3446
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0148(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0191P)²+0.3204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                4056
_reflns_number_total             4219
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic500723y_si_011.cif
_cod_data_source_block           vic1331
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338238--4338252.cif.
;
_cod_database_code               4338241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sb Sb 0.094153(14) 0.216540(12) 0.070972(12) 0.01868(5) Uani 1 1 d .
Cl1 Cl 0.10561(6) 0.03869(5) -0.11766(5) 0.02693(10) Uani 1 1 d .
Cl2 Cl 0.26631(6) 0.43583(5) 0.04663(5) 0.03047(11) Uani 1 1 d .
Cl3 Cl 0.31329(6) 0.20388(5) 0.25598(5) 0.02835(11) Uani 1 1 d .
P P 0.09328(6) 0.36681(5) 0.28963(5) 0.01807(10) Uani 1 1 d .
C11 C 0.1815(2) 0.34520(19) 0.46946(19) 0.0202(4) Uani 1 1 d .
C12 C 0.1571(2) 0.2082(2) 0.4860(2) 0.0252(4) Uani 1 1 d .
H12 H 0.1017 0.1288 0.4031 0.025(5) Uiso 1 1 calc R
C13 C 0.2139(3) 0.1887(2) 0.6234(2) 0.0300(4) Uani 1 1 d .
H13 H 0.1962 0.0954 0.6348 0.035(6) Uiso 1 1 calc R
C14 C 0.2966(3) 0.3048(2) 0.7444(2) 0.0302(4) Uani 1 1 d .
H14 H 0.3349 0.2907 0.8385 0.036(6) Uiso 1 1 calc R
C15 C 0.3234(3) 0.4399(2) 0.7290(2) 0.0304(4) Uani 1 1 d .
H15 H 0.3814 0.5192 0.8126 0.042(7) Uiso 1 1 calc R
C16 C 0.2662(2) 0.4617(2) 0.5919(2) 0.0257(4) Uani 1 1 d .
H16 H 0.2848 0.5554 0.5816 0.021(5) Uiso 1 1 calc R
C21 C -0.1192(2) 0.29163(18) 0.2232(2) 0.0209(4) Uani 1 1 d .
C22 C -0.2180(2) 0.2778(2) 0.0786(2) 0.0271(4) Uani 1 1 d .
H22 H -0.1727 0.3122 0.0195 0.030(6) Uiso 1 1 calc R
C23 C -0.3826(3) 0.2138(2) 0.0211(3) 0.0355(5) Uani 1 1 d .
H23 H -0.4498 0.2051 -0.0774 0.038(7) Uiso 1 1 calc R
C24 C -0.4492(3) 0.1626(2) 0.1061(3) 0.0386(5) Uani 1 1 d .
H24 H -0.5622 0.1181 0.0658 0.049(8) Uiso 1 1 calc R
C25 C -0.3521(3) 0.1761(2) 0.2493(3) 0.0373(5) Uani 1 1 d .
H25 H -0.3985 0.1415 0.3077 0.052(8) Uiso 1 1 calc R
C26 C -0.1872(3) 0.2397(2) 0.3087(2) 0.0290(4) Uani 1 1 d .
H26 H -0.1208 0.2479 0.4073 0.027(6) Uiso 1 1 calc R
C31 C 0.1741(2) 0.55910(19) 0.31025(19) 0.0207(4) Uani 1 1 d .
C32 C 0.3335(2) 0.6391(2) 0.3460(2) 0.0270(4) Uani 1 1 d .
H32 H 0.3974 0.5929 0.3594 0.034(6) Uiso 1 1 calc R
C33 C 0.3988(3) 0.7860(2) 0.3621(2) 0.0347(5) Uani 1 1 d .
H33 H 0.5079 0.8407 0.3874 0.045(7) Uiso 1 1 calc R
C34 C 0.3059(3) 0.8536(2) 0.3413(2) 0.0367(5) Uani 1 1 d .
H34 H 0.3511 0.9543 0.3514 0.048(7) Uiso 1 1 calc R
C35 C 0.1480(3) 0.7752(2) 0.3061(2) 0.0340(5) Uani 1 1 d .
H35 H 0.0849 0.8222 0.2928 0.049(7) Uiso 1 1 calc R
C36 C 0.0804(2) 0.6269(2) 0.2899(2) 0.0264(4) Uani 1 1 d .
H36 H -0.0285 0.5727 0.2653 0.028(6) Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
Cl3 Sb Cl2 92.406(19) .
Cl3 Sb Cl1 86.235(17) .
Cl2 Sb Cl1 94.561(17) .
Cl3 Sb P 86.517(16) .
Cl2 Sb P 91.732(16) .
Cl1 Sb P 170.589(14) .
Cl3 Sb Cl1 85.990(17) 2
Cl2 Sb Cl1 176.645(15) 2
Cl1 Sb Cl1 88.278(15) 2
P Sb Cl1 85.234(14) 2
Sb Cl1 Sb 91.720(15) 2
C11 P C21 106.82(9) .
C11 P C31 106.59(8) .
C21 P C31 107.65(8) .
C11 P Sb 119.25(6) .
C21 P Sb 101.23(6) .
C31 P Sb 114.42(6) .
C16 C11 C12 119.64(17) .
C16 C11 P 120.87(14) .
C12 C11 P 119.40(14) .
C13 C12 C11 119.78(18) .
C12 C13 C14 120.17(18) .
C15 C14 C13 120.35(19) .
C14 C15 C16 120.39(19) .
C15 C16 C11 119.65(18) .
C22 C21 C26 119.51(18) .
C22 C21 P 118.01(15) .
C26 C21 P 122.36(15) .
C23 C22 C21 120.0(2) .
C24 C23 C22 120.3(2) .
C25 C24 C23 120.1(2) .
C24 C25 C26 120.5(2) .
C25 C26 C21 119.7(2) .
C36 C31 C32 119.96(17) .
C36 C31 P 121.64(15) .
C32 C31 P 118.40(14) .
C33 C32 C31 119.89(19) .
C32 C33 C34 120.3(2) .
C35 C34 C33 120.20(19) .
C34 C35 C36 120.2(2) .
C31 C36 C35 119.44(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb Cl3 2.3569(5) .
Sb Cl2 2.4037(5) .
Sb Cl1 2.7562(5) .
Sb P 2.7576(5) .
Sb Cl1 2.8949(5) 2
Cl1 Sb 2.8949(5) 2
P C11 1.8047(18) .
P C21 1.8061(19) .
P C31 1.8124(18) .
C11 C16 1.394(3) .
C11 C12 1.398(3) .
C12 C13 1.384(3) .
C13 C14 1.385(3) .
C14 C15 1.371(3) .
C15 C16 1.390(3) .
C21 C22 1.392(3) .
C21 C26 1.395(3) .
C22 C23 1.385(3) .
C23 C24 1.379(4) .
C24 C25 1.378(3) .
C25 C26 1.386(3) .
C31 C36 1.392(3) .
C31 C32 1.392(3) .
C32 C33 1.383(3) .
C33 C34 1.383(3) .
C34 C35 1.378(3) .
C35 C36 1.396(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cl3 Sb Cl1 Sb 86.093(17) . 2
Cl2 Sb Cl1 Sb 178.211(16) . 2
P Sb Cl1 Sb 46.39(9) . 2
Cl1 Sb Cl1 Sb 0.0 2 2
Cl3 Sb P C11 -23.03(7) . .
Cl2 Sb P C11 -115.33(7) . .
Cl1 Sb P C11 16.66(12) . .
Cl1 Sb P C11 63.23(7) 2 .
Cl3 Sb P C21 -139.72(6) . .
Cl2 Sb P C21 127.97(6) . .
Cl1 Sb P C21 -100.04(11) . .
Cl1 Sb P C21 -53.46(6) 2 .
Cl3 Sb P C31 104.83(7) . .
Cl2 Sb P C31 12.52(7) . .
Cl1 Sb P C31 144.52(10) . .
Cl1 Sb P C31 -168.91(7) 2 .
C21 P C11 C16 -103.26(16) . .
C31 P C11 C16 11.61(18) . .
Sb P C11 C16 143.01(14) . .
C21 P C11 C12 73.28(17) . .
C31 P C11 C12 -171.85(15) . .
Sb P C11 C12 -40.46(17) . .
C16 C11 C12 C13 1.5(3) . .
P C11 C12 C13 -175.09(16) . .
C11 C12 C13 C14 -0.9(3) . .
C12 C13 C14 C15 -0.3(3) . .
C13 C14 C15 C16 0.8(3) . .
C14 C15 C16 C11 -0.2(3) . .
C12 C11 C16 C15 -1.0(3) . .
P C11 C16 C15 175.54(16) . .
C11 P C21 C22 -171.67(14) . .
C31 P C21 C22 74.18(15) . .
Sb P C21 C22 -46.18(14) . .
C11 P C21 C26 4.35(17) . .
C31 P C21 C26 -109.80(16) . .
Sb P C21 C26 129.83(14) . .
C26 C21 C22 C23 0.5(3) . .
P C21 C22 C23 176.62(15) . .
C21 C22 C23 C24 -0.5(3) . .
C22 C23 C24 C25 0.5(3) . .
C23 C24 C25 C26 -0.6(3) . .
C24 C25 C26 C21 0.6(3) . .
C22 C21 C26 C25 -0.6(3) . .
P C21 C26 C25 -176.52(15) . .
C11 P C31 C36 -108.33(16) . .
C21 P C31 C36 5.97(18) . .
Sb P C31 C36 117.62(15) . .
C11 P C31 C32 72.28(16) . .
C21 P C31 C32 -173.42(15) . .
Sb P C31 C32 -61.77(16) . .
C36 C31 C32 C33 0.4(3) . .
P C31 C32 C33 179.77(16) . .
C31 C32 C33 C34 -0.6(3) . .
C32 C33 C34 C35 0.7(3) . .
C33 C34 C35 C36 -0.5(3) . .
C32 C31 C36 C35 -0.2(3) . .
P C31 C36 C35 -179.55(15) . .
C34 C35 C36 C31 0.2(3) . .
